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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2H anti	¹A_g
1	2	yes	C2 gauche	¹A

	hartrees
Energy at 0K	-277.888124
Energy at 298.15K
HF Energy	-277.049252
Nuclear repulsion energy	125.948896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3115	2964	0.00	221.64	0.07	0.12
2	A_g	1536	1461	0.00	9.19	0.75	0.85
3	A_g	1469	1398	0.00	2.74	0.40	0.57
4	A_g	1119	1065	0.00	7.61	0.55	0.71
5	A_g	1090	1037	0.00	8.12	0.34	0.50
6	A_g	464	442	0.00	2.62	0.43	0.60
7	A_u	3196	3041	36.88	0.00	0.54	0.70
8	A_u	1255	1194	4.39	0.00	0.69	0.82
9	A_u	822	782	0.02	0.00	0.53	0.69
10	A_u	123	117	13.06	0.00	0.52	0.68
11	B_g	3172	3018	0.00	104.23	0.75	0.86
12	B_g	1323	1259	0.00	10.08	0.75	0.86
13	B_g	1193	1135	0.00	2.23	0.75	0.86
14	B_u	3121	2970	49.40	0.00	0.08	0.15
15	B_u	1546	1471	3.37	0.00	0.62	0.77
16	B_u	1379	1312	9.16	0.00	0.00	0.00
17	B_u	1102	1048	199.28	0.00	0.19	0.00
18	B_u	280	266	19.05	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.424	0.625	0.000
C2	-0.424	-0.625	0.000
F3	-0.424	1.721	0.000
F4	0.424	-1.721	0.000
H5	1.049	0.668	0.889
H6	1.049	0.668	-0.889
H7	-1.049	-0.668	0.889
H8	-1.049	-0.668	-0.889

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5114	1.3857	2.3462	1.0873	1.0873	2.1526	2.1526
C2	1.5114		2.3462	1.3857	2.1526	2.1526	1.0873	1.0873
F3	1.3857	2.3462		3.5448	2.0175	2.0175	2.6241	2.6241
F4	2.3462	1.3857	3.5448		2.6241	2.6241	2.0175	2.0175
H5	1.0873	2.1526	2.0175	2.6241		1.7771	2.4878	3.0573
H6	1.0873	2.1526	2.0175	2.6241	1.7771		3.0573	2.4878
H7	2.1526	1.0873	2.6241	2.0175	2.4878	3.0573		1.7771
H8	2.1526	1.0873	2.6241	2.0175	3.0573	2.4878	1.7771

All results from a given calculation for C₂H₄F₂ (1,2-difluoroethane)

using model chemistry: MP2/Def2TZVPP

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.087	C1	C2	H7	110.801
C1	C2	H8	110.801	C2	C1	F3	108.087
C2	C1	H5	110.801	C2	C1	H6	110.801
F3	C1	H5	108.739	F3	C1	H6	108.739
F4	C2	H7	108.739	F4	C2	H8	108.739
H5	C1	H6	109.612	H7	C2	H8	109.612

	hartrees
Energy at 0K	-277.889486
Energy at 298.15K
HF Energy	-277.049727
Nuclear repulsion energy	128.068020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3165	3011	11.53	82.26	0.74	0.85
2	A	3107	2956	34.05	203.73	0.02	0.04
3	A	1511	1438	0.33	1.43	0.73	0.84
4	A	1463	1392	13.25	2.10	0.23	0.37
5	A	1327	1262	1.85	11.55	0.69	0.82
6	A	1150	1094	56.69	3.05	0.74	0.85
7	A	1145	1090	28.86	1.95	0.15	0.26
8	A	889	846	24.06	5.27	0.18	0.30
9	A	327	311	0.34	0.36	0.38	0.55
10	A	155	148	3.62	0.14	0.75	0.86
11	B	3176	3022	27.35	12.79	0.75	0.86
12	B	3099	2949	8.69	31.43	0.75	0.86
13	B	1509	1436	7.56	7.84	0.75	0.86
14	B	1424	1355	8.81	0.15	0.75	0.86
15	B	1284	1222	5.83	3.11	0.75	0.86
16	B	1113	1059	50.97	3.60	0.75	0.86
17	B	920	875	38.77	2.62	0.75	0.86
18	B	502	478	15.83	0.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.701	0.511
C2	-0.265	-0.701	0.511
F3	-0.265	1.420	-0.546
F4	0.265	-1.420	-0.546
H5	-0.018	1.197	1.439
H6	1.349	0.698	0.411
H7	0.018	-1.197	1.439
H8	-1.349	-0.698	0.411

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4991	1.3838	2.3695	1.0897	1.0880	2.1274	2.1385
C2	1.4991		2.3695	1.3838	2.1274	2.1385	1.0897	1.0880
F3	1.3838	2.3695		2.8884	2.0126	2.0100	3.2967	2.5643
F4	2.3695	1.3838	2.8884		3.2967	2.5643	2.0126	2.0100
H5	1.0897	2.1274	2.0126	3.2967		1.7813	2.3948	2.5341
H6	1.0880	2.1385	2.0100	2.5643	1.7813		2.5341	3.0375
H7	2.1274	1.0897	3.2967	2.0126	2.3948	2.5341		1.7813
H8	2.1385	1.0880	2.5643	2.0100	2.5341	3.0375	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.491	C1	C2	H7	109.510
C1	C2	H8	110.495	C2	C1	F3	110.491
C2	C1	H5	109.510	C2	C1	H6	110.495
F3	C1	H5	108.323	F3	C1	H6	108.220
F4	C2	H7	108.323	F4	C2	H8	108.220
H5	C1	H6	109.761	H7	C2	H8	109.761

All results from a given calculation for C2H4F2 (1,2-difluoroethane)

using model chemistry: MP2/Def2TZVPP

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

All results from a given calculation for C₂H₄F₂ (1,2-difluoroethane)